Avogadro 2 is an advanced molecule editor and visualizer designed for use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.

geomeTRIC is a Python library and program for geometry optimization of molecular structures, which works with different external quantum chemistry (and molecular mechanics) softwares.

RDKit is a C++ and Python library for cheminformatics, which includes (among other things) the analysis and modification of molecules in 2D and 3D and descriptor generation for machine learning.

This package is a wrapper around simple-dftd3 and dftd4 for use with pyscf.

GEMMI is a C++ library for macromolecular crystallography. It can be used for working with

1. macromolecular models (content of PDB, PDBx/mmCIF and mmJSON files),

2. refinement restraints (CIF files),

3. reflection data (MTZ and mmCIF formats),

4. data on a 3D grid (electron density maps, masks, MRC/CCP4 format)

5. crystallographic symmetry.

YAeHMOP contains a program and library for performing extended Hückel calculations and analyzing the results.

Spglib is a library for finding and handling crystal symmetries written in C. Spglib can be used to:

1. Find symmetry operations

2. Identify space-group type

3. Wyckoff position assignment

4. Refine crystal structure

5. Find a primitive cell

6. Search irreducible k-points

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation.

This extension to python-pyscf provides calculations of different electromagnetic properties for molecules and crystals.

The InChI (IUPAC International Chemical Identifier) algorithm turns chemical structures into machine-readable strings of information. InChIs are unique to the compound they describe and can encode absolute stereochemistry making chemicals and chemistry machine-readable and discoverable. A simple analogy is that InChI is the bar-code for chemistry and chemical structures.

This package provides a set of MIT/GNU Scheme compatibility libraries for Chez Scheme. The main goal was to provide the functionality required to port the program Scmutils to Chez Scheme.

ChezWEB is a system for doing Knuthian style WEB programming in Scheme.

This package provides a collection of SRFI libraries for Chez Scheme.

This package provides a library of procedures for formatting Scheme objects to text in various ways, and for easily concatenating, composing and extending these formatters efficiently without resorting to capturing and manipulating intermediate strings.

Chez Scheme is a self-hosting compiler: building it requires ``boot files'' containing the Scheme-implemented portions compiled for the current platform. (Chez can then cross-compile bootfiles for all other supported platforms.)

This package provides boot files for the released version of Chez Scheme bootstrapped by chez-scheme-for-racket. Chez Scheme 9.5.4 or any later version can be used for bootstrapping. Guix ultimately uses the Racket package cs-bootstrap to bootstrap its initial version of Chez Scheme.

The stex package extends LaTeX with a handful of commands for including Scheme code (or pretty much any other kind of code, as long as you don't plan to use the Scheme-specific transcript support) in a document. It provides the programs scheme-prep and html-prep to convert stex documents to LaTeX and HTML, respectively, plus makefile templates, style files, and other resources. The stex system is used to typeset The Scheme Programming Language and the Chez Scheme User's Guix, among other documents.

This package provides a superset of the popular Scheme match package by Andrew Wright, written in fully portable syntax-rules and thus preserving hygiene.

Chez-sockets is an extensible sockets library for Chez Scheme.

Schemesh is an interactive shell scriptable in Lisp. It supports interactive line editing, autocompletion, history and the familiar Unix shell syntax.

This package provides a portable and efficient R[4567]RS implementation of regular expressions, supporting both POSIX syntax with various (irregular) PCRE extensions, as well as SCSH's SRE syntax, with various aliases for commonly used patterns.

This is the precise pre-release version of Chez Scheme from a specific Racket release. It is used to build Racket and to bootstrap the released version of Chez Scheme.

The Nanopass framework is an embedded domain-specific language for writing compilers composed of several simple passes that operate over well-defined intermediate languages. The goal of this organization is both to simplify the understanding of each pass, because it is responsible for a single task, and to simplify the addition of new passes anywhere in the compiler. Nanopass reduces the boilerplate required to create compilers, making them easier to understand and maintain.

This package provides a port of the MIT/GNU Scheme Scmutils program to Chez Scheme. The port consists of a set of libraries providing most of the functionality of the original.

Chez Scheme is both a programming language and a high-performance implementation of that language. The language is a superset of R6RS Scheme with numerous extensions, including native threads, non-blocking I/O, local modules, and much more. Chez Scheme compiles source expressions incrementally to machine code, providing the speed of compiled code in an interactive system. The system is intended to be as reliable and efficient as possible, with reliability taking precedence over efficiency if necessary.